Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90990042

Structure

InChI Key UDAHTEIDHNWRAS-UHFFFAOYSA-N
Smiles O=C(O)C=1C=CC2=C(OC)C(OC)=C(OC)C=C2C1
InChI
InChI=1/C14H14O5/c1-17-11-7-9-6-8(14(15)16)4-5-10(9)12(18-2)13(11)19-3/h4-7H,1-3H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O5
Molecular Weight 262.08
AlogP 2.56
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.99
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 69791-81-7
NORMAN SUSDAT
PubChem 3017961